MassBank Record: KO002508



 Betonicine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002508
RECORD_TITLE: Betonicine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B090

CH$NAME: Betonicine CH$NAME: (-)-Betonicine CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H13NO3 CH$EXACT_MASS: 159.08954 CH$SMILES: O[C@H](C1)C[N+1](C)(C)[C@@H]1C([O-1])=O CH$IUPAC: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 CH$LINK: CAS 515-25-3 CH$LINK: KEGG C08269 CH$LINK: NIKKAJI J6.292H CH$LINK: PUBCHEM SID:10468
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 160 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dm-5900000000-0a8ce56fbb2260f1c94c PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 55.200 138614.0 69 57.300 34653.5 17 58.400 34653.5 17 59.100 39604.0 20 69.300 237624.0 118 70.900 301980.5 150 72.600 64356.5 32 73.100 153465.5 76 77.800 29703.0 15 80.800 168317.0 84 83.300 544555.0 271 85.200 366337.0 183 86.800 24752.5 12 88.300 79208.0 39 90.900 39604.0 20 97.300 1128714.0 562 99.200 39604.0 20 100.100 143564.5 72 100.800 39604.0 20 101.400 14851.5 7 106.800 722773.0 360 111.500 9901.0 5 114.000 148515.0 74 125.100 990100.0 493 140.100 34653.5 17 143.100 1034654.5 516 160.100 2004952.5 999 //